Milman V
Acta Crystallographica B58 (2002) 437-447
Klockmannite, CuSe: structure, properties and phase stability from ab initio
modeling
Locality: hypothetical structure calculated using DFT
6.308 6.308 4.350 90 90 90 P-42_1m
atom x y z
Cu1 0 0 0
Cu2 .6430 .8570 .2475
Se .2655 .7655 .2586
Heyding R D, Murray R M
Canadian Journal of Chemistry 54 (1976) 841-848
Crystal structures of Cu1.8Se, Cu3Se2, alpha- and gamma=CuSe, CuSe2, and CuSe2II
Locality: Beaverlodge Region, Saskatchewan, Canada
6.4024 6.4024 4.2786 90 90 90 P-42_1m
atom x y z Biso
Cu1 0 0 0 2.3
Cu2 .647 .853 .219 2.3
Se .272 .772 .264 1.9
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